3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile

C51H32F3N7 — CID 159701387

About 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile

3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 159701387) has the molecular formula C51H32F3N7 and a molecular weight of 799.86 g/mol. Its IUPAC name is 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
• PubChem CID: 159701387
• Molecular Formula: C51H32F3N7
• Molecular Weight: 799.86 g/mol
• Exact Mass: 799.27
• IUPAC Name: 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1nc(-c2ccccc2)nc(-c2cc(C#N)ccc2-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)n1
• InChI: InChI=1S/C51H32F3N7/c1-29-9-15-42-36(21-29)37-22-30(2)10-16-43(37)60(42)46-18-12-32(27-55)24-40(46)49-57-48(34-7-5-4-6-8-34)58-50(59-49)41-25-33(28-56)13-19-47(41)61-44-17-11-31(3)23-38(44)39-26-35(51(52,53)54)14-20-45(39)61/h4-26H,1-3H3
• InChIKey: XFNVKWFJLWDDML-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.86
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?

The IUPAC name of 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 159701387) is 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1nc(-c2ccccc2)nc(-c2cc(C#N)ccc2-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)n1.

What is the InChIKey of 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?

The InChIKey is XFNVKWFJLWDDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32F3N7/c1-29-9-15-42-36(21-29)37-22-30(2)10-16-43(37)60(42)46-18-12-32(27-55)24-40(46)49-57-48(34-7-5-4-6-8-34)58-50(59-49)41-25-33(28-56)13-19-47(41)61-44-17-11-31(3)23-38(44)39-26-35(51(52,53)54)14-20-45(39)61/h4-26H,1-3H3.

What are the key properties of 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?

3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 799.86 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 159701387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).